REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wss_1_I DATA FIRST_RESID 1 DATA SEQUENCE VAYWRQAGLS YIRYSQICAK AVRDALKTEF KANAMKTSGS TIKIVKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.945 176.094 -0.248 0.000 1.182 1 V CA 0.000 62.186 62.300 -0.189 0.000 1.235 1 V CB 0.000 31.746 31.823 -0.128 0.000 1.184 2 A N 2.660 125.206 122.820 -0.456 0.000 2.726 2 A HA 0.866 5.185 4.320 -0.001 0.000 0.248 2 A C -0.125 177.198 177.584 -0.434 0.000 1.249 2 A CA 0.058 51.820 52.037 -0.459 0.000 0.846 2 A CB 0.619 19.238 19.000 -0.635 0.000 1.391 2 A HN 1.903 nan 8.150 nan 0.000 0.497 3 Y N -0.874 119.175 120.300 -0.418 0.000 2.477 3 Y HA 0.190 4.740 4.550 -0.001 0.000 0.303 3 Y C 0.772 176.658 175.900 -0.024 0.000 1.202 3 Y CA 0.456 58.462 58.100 -0.156 0.000 1.282 3 Y CB -0.106 38.348 38.460 -0.010 0.000 1.071 3 Y HN 0.614 nan 8.280 nan 0.000 0.510 4 W N -1.837 119.314 121.300 -0.247 0.000 2.576 4 W HA 0.406 5.066 4.660 0.000 0.000 0.236 4 W C 0.791 177.264 176.519 -0.076 0.000 0.989 4 W CA -0.582 56.631 57.345 -0.220 0.000 1.254 4 W CB -0.328 28.935 29.460 -0.328 0.000 0.857 4 W HN -0.173 nan 8.180 nan 0.000 0.662 5 R N 1.618 121.949 120.500 -0.281 0.000 2.234 5 R HA 0.002 4.341 4.340 -0.001 0.000 0.102 5 R C 1.446 177.711 176.300 -0.059 0.000 0.560 5 R CA 1.253 57.279 56.100 -0.123 0.000 1.847 5 R CB -0.553 29.519 30.300 -0.381 0.000 0.534 5 R HN 0.060 nan 8.270 nan 0.000 0.684 6 Q N -2.288 117.470 119.800 -0.069 0.000 3.303 6 Q HA -0.293 4.046 4.340 -0.001 0.000 0.206 6 Q C 1.203 177.204 176.000 0.001 0.000 2.771 6 Q CA 2.883 58.664 55.803 -0.037 0.000 0.261 6 Q CB -1.986 26.728 28.738 -0.040 0.000 0.203 6 Q HN 0.663 nan 8.270 nan 0.000 0.468 7 A N -0.330 122.503 122.820 0.022 0.000 1.968 7 A HA 0.474 4.794 4.320 -0.001 0.000 0.217 7 A C 1.447 179.055 177.584 0.039 0.000 1.169 7 A CA 1.845 53.901 52.037 0.032 0.000 0.638 7 A CB -0.290 18.734 19.000 0.041 0.000 0.812 7 A HN 1.767 nan 8.150 nan 0.000 0.446 8 G N -1.646 107.188 108.800 0.057 0.000 2.610 8 G HA2 0.142 4.101 3.960 -0.001 0.000 0.136 8 G HA3 0.142 4.101 3.960 -0.001 0.000 0.136 8 G C -0.740 174.211 174.900 0.086 0.000 1.070 8 G CA -0.070 45.069 45.100 0.064 0.000 0.812 8 G HN 0.832 nan 8.290 nan 0.000 0.495 9 L N 2.375 123.679 121.223 0.136 0.000 2.377 9 L HA 0.750 5.089 4.340 -0.001 0.000 0.270 9 L C 0.771 177.769 176.870 0.214 0.000 0.991 9 L CA -0.463 54.468 54.840 0.152 0.000 0.851 9 L CB 1.527 43.684 42.059 0.162 0.000 1.218 9 L HN 0.660 nan 8.230 nan 0.000 0.420 10 S N 2.831 118.615 115.700 0.141 0.000 2.572 10 S HA 0.010 4.479 4.470 -0.001 0.000 0.279 10 S C 1.231 175.889 174.600 0.097 0.000 1.341 10 S CA -0.003 58.289 58.200 0.153 0.000 1.043 10 S CB 0.199 63.460 63.200 0.103 0.000 0.887 10 S HN 0.668 nan 8.310 nan 0.000 0.516 11 Y N 3.194 123.471 120.300 -0.038 0.000 2.181 11 Y HA -0.256 4.291 4.550 -0.004 0.000 0.284 11 Y C 1.735 177.523 175.900 -0.187 0.000 1.179 11 Y CA 2.001 59.934 58.100 -0.279 0.000 1.179 11 Y CB -0.326 38.006 38.460 -0.214 0.000 0.973 11 Y HN 0.672 nan 8.280 nan 0.000 0.519 12 I N 0.285 120.943 120.570 0.147 0.000 2.065 12 I HA -0.431 3.738 4.170 -0.001 0.000 0.236 12 I C 2.488 178.586 176.117 -0.032 0.000 1.028 12 I CA 2.234 63.585 61.300 0.085 0.000 1.299 12 I CB -1.618 36.417 38.000 0.059 0.000 1.015 12 I HN 0.218 nan 8.210 nan 0.000 0.396 13 R N 0.270 120.740 120.500 -0.049 0.000 2.133 13 R HA -0.256 4.083 4.340 -0.001 0.000 0.247 13 R C 2.351 178.549 176.300 -0.171 0.000 1.151 13 R CA 1.640 57.690 56.100 -0.083 0.000 0.971 13 R CB -1.061 29.206 30.300 -0.054 0.000 0.866 13 R HN 0.457 nan 8.270 nan 0.000 0.447 14 Y N 0.282 120.293 120.300 -0.481 0.000 2.034 14 Y HA -0.259 4.291 4.550 0.000 0.000 0.269 14 Y C 2.588 178.146 175.900 -0.570 0.000 1.125 14 Y CA 2.210 59.873 58.100 -0.728 0.000 1.097 14 Y CB -1.295 36.321 38.460 -1.406 0.000 0.978 14 Y HN 0.203 nan 8.280 nan 0.000 0.480 15 S N -0.324 115.247 115.700 -0.214 0.000 2.400 15 S HA -0.380 4.089 4.470 -0.001 0.000 0.234 15 S C 2.070 176.637 174.600 -0.055 0.000 1.049 15 S CA 2.097 60.249 58.200 -0.081 0.000 1.039 15 S CB -0.567 62.651 63.200 0.031 0.000 0.856 15 S HN 0.743 nan 8.310 nan 0.000 0.465 16 Q N 0.050 119.802 119.800 -0.079 0.000 1.942 16 Q HA -0.060 4.280 4.340 -0.001 0.000 0.203 16 Q C 2.160 178.108 176.000 -0.087 0.000 0.987 16 Q CA 2.021 57.787 55.803 -0.063 0.000 0.844 16 Q CB -0.250 28.456 28.738 -0.053 0.000 0.911 16 Q HN 0.614 nan 8.270 nan 0.000 0.423 17 I N 0.714 121.204 120.570 -0.133 0.000 2.502 17 I HA -0.312 3.858 4.170 -0.001 0.000 0.258 17 I C 2.309 178.343 176.117 -0.137 0.000 1.172 17 I CA 0.736 61.954 61.300 -0.136 0.000 1.430 17 I CB -1.847 36.049 38.000 -0.173 0.000 1.086 17 I HN 0.416 nan 8.210 nan 0.000 0.440 18 C N 1.668 120.875 119.300 -0.155 0.000 2.418 18 C HA -0.151 4.308 4.460 -0.001 0.000 0.280 18 C C 3.286 178.241 174.990 -0.058 0.000 1.223 18 C CA 1.241 60.192 59.018 -0.111 0.000 1.736 18 C CB -1.347 26.354 27.740 -0.065 0.000 2.056 18 C HN 0.636 nan 8.230 nan 0.000 0.459 19 A N 0.456 123.253 122.820 -0.038 0.000 1.940 19 A HA -0.327 3.993 4.320 -0.001 0.000 0.221 19 A C 2.126 179.695 177.584 -0.024 0.000 1.190 19 A CA 2.395 54.420 52.037 -0.021 0.000 0.647 19 A CB -0.808 18.185 19.000 -0.013 0.000 0.821 19 A HN 0.733 nan 8.150 nan 0.000 0.457 20 K N -0.702 119.677 120.400 -0.036 0.000 2.589 20 K HA -0.034 4.285 4.320 -0.001 0.000 0.195 20 K C 1.485 178.069 176.600 -0.028 0.000 1.040 20 K CA 0.907 57.175 56.287 -0.031 0.000 0.950 20 K CB -0.236 32.240 32.500 -0.040 0.000 0.781 20 K HN 0.500 nan 8.250 nan 0.000 0.486 21 A N -0.591 122.212 122.820 -0.029 0.000 2.026 21 A HA 0.072 4.391 4.320 -0.001 0.000 0.201 21 A C 1.838 179.415 177.584 -0.013 0.000 1.318 21 A CA 0.041 52.064 52.037 -0.023 0.000 0.857 21 A CB 0.206 19.188 19.000 -0.030 0.000 0.939 21 A HN 0.097 nan 8.150 nan 0.000 0.476 22 V N 0.598 120.505 119.914 -0.011 0.000 2.427 22 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 22 V C 2.461 178.556 176.094 0.002 0.000 1.051 22 V CA 2.086 64.384 62.300 -0.004 0.000 1.048 22 V CB -0.922 30.901 31.823 -0.001 0.000 0.666 22 V HN 0.464 nan 8.190 nan 0.000 0.456 23 R N 0.141 120.642 120.500 0.002 0.000 2.115 23 R HA -0.102 4.237 4.340 -0.001 0.000 0.226 23 R C 1.964 178.269 176.300 0.008 0.000 1.100 23 R CA 1.433 57.538 56.100 0.008 0.000 0.980 23 R CB -0.301 30.003 30.300 0.006 0.000 0.875 23 R HN 0.503 nan 8.270 nan 0.000 0.445 24 D N 0.534 120.935 120.400 0.001 0.000 2.269 24 D HA -0.056 4.584 4.640 -0.001 0.000 0.208 24 D C 0.405 176.707 176.300 0.005 0.000 0.963 24 D CA 0.777 54.778 54.000 0.001 0.000 0.864 24 D CB 0.095 40.892 40.800 -0.004 0.000 0.936 24 D HN 0.149 nan 8.370 nan 0.000 0.505 25 A N 0.734 123.556 122.820 0.004 0.000 3.202 25 A HA 0.484 4.803 4.320 -0.001 0.000 0.258 25 A C -0.023 177.568 177.584 0.011 0.000 1.572 25 A CA -0.120 51.919 52.037 0.005 0.000 1.241 25 A CB -0.675 18.324 19.000 -0.000 0.000 1.127 25 A HN 0.109 nan 8.150 nan 0.000 0.648 26 L N -0.515 120.720 121.223 0.020 0.000 2.510 26 L HA 0.564 4.903 4.340 -0.001 0.000 0.252 26 L C 0.157 177.053 176.870 0.044 0.000 1.091 26 L CA -1.100 53.762 54.840 0.037 0.000 0.888 26 L CB 2.093 44.183 42.059 0.052 0.000 1.507 26 L HN 0.569 nan 8.230 nan 0.000 0.407 27 K N -1.775 118.667 120.400 0.069 0.000 1.966 27 K HA 0.572 4.892 4.320 -0.001 0.000 0.252 27 K C 0.022 176.660 176.600 0.063 0.000 1.033 27 K CA -0.480 55.845 56.287 0.063 0.000 1.000 27 K CB 0.809 33.350 32.500 0.070 0.000 1.778 27 K HN 0.373 nan 8.250 nan 0.000 0.750 28 T N -0.110 114.475 114.554 0.050 0.000 3.037 28 T HA -0.012 4.338 4.350 -0.001 0.000 0.252 28 T C 1.419 176.119 174.700 0.001 0.000 1.073 28 T CA 0.706 62.819 62.100 0.022 0.000 1.091 28 T CB 0.044 68.918 68.868 0.009 0.000 0.935 28 T HN 0.614 nan 8.240 nan 0.000 0.488 29 E N 0.074 120.295 120.200 0.035 0.000 2.208 29 E HA 0.005 4.354 4.350 -0.001 0.000 0.193 29 E C -0.696 175.740 176.600 -0.274 0.000 0.988 29 E CA 0.686 57.052 56.400 -0.056 0.000 0.828 29 E CB 0.203 29.963 29.700 0.101 0.000 0.763 29 E HN 0.420 nan 8.360 nan 0.000 0.478 30 F N -0.356 119.594 119.950 -0.000 0.000 2.716 30 F HA 0.296 4.822 4.527 -0.001 0.000 0.354 30 F C 0.490 176.289 175.800 -0.001 0.000 1.168 30 F CA -0.632 57.368 58.000 -0.000 0.000 1.045 30 F CB 1.843 40.843 39.000 0.000 0.000 1.311 30 F HN -0.188 nan 8.300 nan 0.000 0.477 31 K N 1.353 121.810 120.400 0.095 0.000 2.014 31 K HA 0.262 4.582 4.320 -0.001 0.000 0.138 31 K C 1.038 177.652 176.600 0.024 0.000 2.057 31 K CA 0.874 57.198 56.287 0.062 0.000 1.047 31 K CB -0.400 32.128 32.500 0.048 0.000 2.102 31 K HN 0.380 nan 8.250 nan 0.000 0.436 32 A N 0.943 123.759 122.820 -0.006 0.000 2.248 32 A HA 0.027 4.346 4.320 -0.001 0.000 0.210 32 A C 1.144 178.726 177.584 -0.005 0.000 1.174 32 A CA 1.331 53.357 52.037 -0.019 0.000 0.750 32 A CB -0.586 18.384 19.000 -0.051 0.000 0.780 32 A HN 0.487 nan 8.150 nan 0.000 0.478 33 N N -1.549 117.160 118.700 0.015 0.000 2.210 33 N HA 0.173 4.913 4.740 -0.001 0.000 0.203 33 N C 1.406 176.931 175.510 0.024 0.000 1.175 33 N CA 0.727 53.789 53.050 0.021 0.000 0.894 33 N CB 0.456 38.964 38.487 0.034 0.000 1.041 33 N HN 0.422 nan 8.380 nan 0.000 0.506 34 A N 0.767 123.604 122.820 0.028 0.000 2.115 34 A HA 0.128 4.447 4.320 -0.001 0.000 0.211 34 A C 2.030 179.623 177.584 0.015 0.000 1.169 34 A CA 0.319 52.370 52.037 0.025 0.000 0.787 34 A CB -0.079 18.940 19.000 0.032 0.000 0.858 34 A HN 0.062 nan 8.150 nan 0.000 0.474 35 M N -0.395 119.212 119.600 0.012 0.000 2.134 35 M HA 0.047 4.526 4.480 -0.001 0.000 0.262 35 M C 1.946 178.249 176.300 0.005 0.000 1.076 35 M CA 1.352 56.656 55.300 0.007 0.000 1.143 35 M CB -0.431 32.171 32.600 0.004 0.000 1.346 35 M HN 0.088 nan 8.290 nan 0.000 0.421 36 K N 0.281 120.683 120.400 0.004 0.000 2.020 36 K HA -0.071 4.248 4.320 -0.001 0.000 0.212 36 K C 0.712 177.315 176.600 0.005 0.000 1.050 36 K CA 1.447 57.736 56.287 0.003 0.000 0.929 36 K CB -0.616 31.886 32.500 0.002 0.000 0.714 36 K HN 0.381 nan 8.250 nan 0.000 0.443 37 T N 0.938 115.496 114.554 0.007 0.000 2.766 37 T HA 0.124 4.473 4.350 -0.001 0.000 0.295 37 T C -0.225 174.479 174.700 0.006 0.000 1.024 37 T CA 0.256 62.361 62.100 0.008 0.000 1.018 37 T CB 0.894 69.769 68.868 0.011 0.000 1.002 37 T HN 0.561 nan 8.240 nan 0.000 0.532 38 S N -1.310 114.394 115.700 0.005 0.000 3.223 38 S HA 0.304 4.773 4.470 -0.001 0.000 0.856 38 S C -0.227 174.374 174.600 0.001 0.000 1.079 38 S CA -0.233 57.969 58.200 0.003 0.000 1.166 38 S CB -1.568 61.633 63.200 0.002 0.000 0.818 38 S HN 2.542 nan 8.310 nan 0.000 0.256 39 G N 0.809 109.609 108.800 0.000 0.000 2.312 39 G HA2 0.528 4.487 3.960 -0.001 0.000 0.347 39 G HA3 0.528 4.487 3.960 -0.001 0.000 0.347 39 G C -0.300 174.600 174.900 -0.000 0.000 1.564 39 G CA 0.126 45.225 45.100 -0.000 0.000 0.981 39 G HN 2.312 nan 8.290 nan 0.000 0.678 40 S N -0.529 115.170 115.700 -0.001 0.000 2.438 40 S HA 0.376 4.846 4.470 -0.001 0.000 0.227 40 S C 1.067 175.667 174.600 0.000 0.000 1.265 40 S CA 0.461 58.661 58.200 -0.000 0.000 1.265 40 S CB 0.474 63.674 63.200 -0.001 0.000 0.987 40 S HN 0.940 nan 8.310 nan 0.000 0.502 41 T N 2.587 117.142 114.554 0.001 0.000 3.440 41 T HA 0.099 4.448 4.350 -0.001 0.000 0.260 41 T C 0.624 175.325 174.700 0.001 0.000 1.188 41 T CA 0.354 62.455 62.100 0.001 0.000 1.020 41 T CB -0.755 68.113 68.868 0.001 0.000 0.963 41 T HN 0.506 nan 8.240 nan 0.000 0.556 42 I N 0.645 121.216 120.570 0.001 0.000 2.783 42 I HA 0.569 4.739 4.170 -0.001 0.000 0.312 42 I C 0.353 176.471 176.117 0.002 0.000 0.988 42 I CA -1.290 60.011 61.300 0.002 0.000 1.182 42 I CB 1.309 39.310 38.000 0.002 0.000 1.368 42 I HN -0.087 nan 8.210 nan 0.000 0.511 43 K N 2.165 122.566 120.400 0.002 0.000 2.316 43 K HA 0.664 4.984 4.320 -0.001 0.000 0.234 43 K C -0.981 175.621 176.600 0.002 0.000 1.054 43 K CA -0.504 55.784 56.287 0.002 0.000 0.879 43 K CB 1.453 33.954 32.500 0.002 0.000 1.252 43 K HN 0.373 nan 8.250 nan 0.000 0.471 44 I N 2.857 123.429 120.570 0.003 0.000 2.750 44 I HA 0.202 4.371 4.170 -0.001 0.000 0.279 44 I C -0.799 175.319 176.117 0.003 0.000 1.206 44 I CA -0.573 60.729 61.300 0.003 0.000 1.101 44 I CB 0.832 38.834 38.000 0.003 0.000 1.431 44 I HN 0.184 nan 8.210 nan 0.000 0.551 45 V N 6.887 126.803 119.914 0.003 0.000 2.387 45 V HA 0.142 4.261 4.120 -0.001 0.000 0.260 45 V C 1.367 177.462 176.094 0.003 0.000 1.054 45 V CA 0.186 62.488 62.300 0.003 0.000 0.967 45 V CB 0.449 32.273 31.823 0.002 0.000 1.036 45 V HN 0.671 nan 8.190 nan 0.000 0.481 46 K N 3.437 123.839 120.400 0.003 0.000 2.477 46 K HA 0.266 4.585 4.320 -0.001 0.000 0.208 46 K C 0.301 176.903 176.600 0.003 0.000 1.117 46 K CA -0.337 55.952 56.287 0.003 0.000 1.039 46 K CB 0.374 32.876 32.500 0.004 0.000 0.937 46 K HN 0.353 nan 8.250 nan 0.000 0.570 47 V N 0.000 119.915 119.914 0.002 0.000 0.000 47 V HA 0.000 4.119 4.120 -0.001 0.000 0.000 47 V CA 0.000 62.301 62.300 0.002 0.000 0.000 47 V CB 0.000 31.824 31.823 0.002 0.000 0.000 47 V HN 0.000 nan 8.190 nan 0.000 0.000